DUVELISIB

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC L01EM04
UNII 610V23S0JI
EPA CompTox DTXSID80152697

Structure

InChI Key SJVQHLPISAIATJ-ZDUSSCGKSA-N
Smiles C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClN6O
Molecular Weight 416.87
AlogP 4.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 88.49
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 30.0

Bioactivity

Mechanism of Action Action Reference
PI3-kinase p110-delta subunit inhibitor INHIBITOR PubMed
Protein: PI3-kinase p110-delta subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase p110-gamma subunit
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 2-27 - - 81
Enzyme
- 2-27 - - 81
Assay Description Organism Bioactivity Reference
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay Homo sapiens 0.5 nM
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay Homo sapiens 2.9 nM
Antiproliferative activity against human Loucy cells after 3 days by CellTiter-Glo assay Homo sapiens 980.0 nM
Inhibition of recombinant human C-terminal His6-tagged p110gamma expressed in insect cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method Homo sapiens 100.0 nM
Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method Homo sapiens 100.0 nM
Antiproliferative activity against Balb/c mouse splenic B cells preincubated for 30 mins followed by LPS or F(ab')2 donkey anti-mouse IgM and recombinant mouse IL4 stimulation measured after 72 hrs by Alamar Blue reduction assay Mus musculus 100.0 nM
Inhibition of PI3KCalpha/PIK3R1 (unknown origin) Homo sapiens 400.0 nM
Inhibition of PI3KCbeta/PIK3R1 (unknown origin) Homo sapiens 49.0 nM
Inhibition of PI3KCdelta/PIK3R1 (unknown origin) Homo sapiens 2.3 nM
Inhibition of PI3KCgamma (unknown origin) Homo sapiens 12.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 0.17 %
Inhibition of PI3Kgamma (unknown origin) Homo sapiens 2.5 nM
Inhibition of PI3Kdelta (unknown origin) Homo sapiens 27.0 nM
Inhibition of PI3Kbeta (unknown origin) Homo sapiens 85.0 nM
Inhibition of PI3Kdelta in human Raji cells Homo sapiens 2.5 nM
Inhibition of PI3Kgamma in human Raji cells Homo sapiens 27.0 nM
Cytotoxicity against in human Raji cells Homo sapiens 0.36 nM
Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay Homo sapiens 8.0 nM
Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay Homo sapiens 2.0 nM
Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay Homo sapiens 1.0 nM
Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed in baculovirus expression system at 1 uM using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay relative to control Homo sapiens 81.0 %
Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells at 1 uM using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay relative to control Homo sapiens 81.0 %
Inhibition of N-terminal His6-tagged recombinant full length human p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells at 1 uM using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay relative to control Homo sapiens 81.0 %
Inhibition of PI3Kgamma in rat RAW264.7 cells assessed as reduction in C5a-stimulated AKT phosphorylation at Ser473 residue preincubated for 30 mins followed by C5a-stimulation and measured after 5 mins Rattus norvegicus 25.0 nM
Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman IgM-stimulated AKT phosphorylation at Ser473 residue preincubated for 60 mins followed by antihuman IgM stimulation and measured after 15 mins Homo sapiens 1.0 nM
Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression on B-cells preincubated for 60 mins followed by anti-IgM stimulation and measured after overnight incubation by flow cytometry Homo sapiens 14.0 nM
Inhibition of PI3Kdelta in rat whole blood assessed as reduction in anti-IgD-stimulated CD86 expression on B-cells preincubated for 60 mins followed by anti-IgD stimulation and measured after overnight incubation by flow cytometry Rattus norvegicus 2.0 nM
Inhibition of PI3Kgamma in human whole blood assessed as reduction in anti-IgE-stimulated CD63 expression in basophils preincubated for 30 mins followed by anti-IgE stimulation Homo sapiens 15.0 nM
Inhibition of PI3Kgamma/delta in human whole blood assessed as inhibition of FcepsilonR1/fMLP-stimulated basophil degranulation by measuring CD63+ cells Homo sapiens 96.0 nM Inhibition of PI3Kgamma/delta in human whole blood assessed as inhibition of FcepsilonR1/fMLP-stimulated basophil degranulation by measuring CD63+ cells Homo sapiens 100.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 3.306 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.09 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.09 %

Cross References

Resources Reference
ChEBI 131169
ChEMBL CHEMBL3039502
DrugBank DB11952
DrugCentral 5296
FDA SRS 610V23S0JI
Guide to Pharmacology 7795
PubChem 50905713
SureChEMBL SCHEMBL18343557
ZINC ZINC000088346058
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